Large hole polarons in Sc-doped TiO2 crystals
First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study Sc-doped TiO2, rutile and anatase, crystals. Local defect microstructure, electronic and electrical properties have been obtained and discussed in th...
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| Formato: | article |
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2013
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| Acceso en liña: | http://dspace.utpl.edu.ec/handle/123456789/19167 |
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Engadir etiqueta | _version_ | 1858364505078104064 |
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| author | Stashans, A. |
| author_facet | Stashans, A. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. |
| dc.date.none.fl_str_mv | 01/06/2013 2013-06-20 2017-06-16T22:03:04Z 2017-06-16T22:03:04Z |
| dc.identifier.none.fl_str_mv | 10.1142/S0217984913501133 2179849 10.1142/S0217984913501133 10.1142/S0217984913501133 http://dspace.utpl.edu.ec/handle/123456789/19167 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Modern Physics Letters B |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | DFT + U |
| dc.title.none.fl_str_mv | Large hole polarons in Sc-doped TiO2 crystals |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study Sc-doped TiO2, rutile and anatase, crystals. Local defect microstructure, electronic and electrical properties have been obtained and discussed in the present work. Large radius hole polaron state found here points out to the possibility of p-type electrical conductivity in Sc-doped titania. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_d72fbd170aece44f0c7fcdb65594d6c8 |
| identifier_str_mv | 10.1142/S0217984913501133 2179849 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| language_invalid_str_mv | Inglés |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/19167 |
| publishDate | 2013 |
| publisher.none.fl_str_mv | Modern Physics Letters B |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | Large hole polarons in Sc-doped TiO2 crystalsStashans, A.DFT + UFirst-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study Sc-doped TiO2, rutile and anatase, crystals. Local defect microstructure, electronic and electrical properties have been obtained and discussed in the present work. Large radius hole polaron state found here points out to the possibility of p-type electrical conductivity in Sc-doped titania.Modern Physics Letters B2017-06-16T22:03:04Z2017-06-16T22:03:04Z2013-06-2001/06/2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0217984913501133217984910.1142/S021798491350113310.1142/S0217984913501133http://dspace.utpl.edu.ec/handle/123456789/19167Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:04Zoai:dspace.utpl.edu.ec:123456789/19167Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:04Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Large hole polarons in Sc-doped TiO2 crystals Stashans, A. DFT + U |
| status_str | publishedVersion |
| title | Large hole polarons in Sc-doped TiO2 crystals |
| title_full | Large hole polarons in Sc-doped TiO2 crystals |
| title_fullStr | Large hole polarons in Sc-doped TiO2 crystals |
| title_full_unstemmed | Large hole polarons in Sc-doped TiO2 crystals |
| title_short | Large hole polarons in Sc-doped TiO2 crystals |
| title_sort | Large hole polarons in Sc-doped TiO2 crystals |
| topic | DFT + U |
| url | http://dspace.utpl.edu.ec/handle/123456789/19167 |